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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Grigorchenko V.M., Molokeev M. S., Oreshonkov A. S., Aleksandrovsky A. S., Kertman A.V., Abulkhaev M.U., Mereshchenko A.S., Yurev I.O., Shulaev N.А., Kamaev D.N., Elyshev A.V., Andreev O.V.
Заглавие : Synthesis and properties of the NdSF compound, phase diagram of the NdF3–Nd2S3 system
Колич.характеристики :9 с
Место публикации : J. Solid State Chem. - 2024. - Vol. 333. - Ст.124640. - ISSN 00224596 (ISSN), DOI 10.1016/j.jssc.2024.124640. - ISSN 1095726X (eISSN)
Примечания : Cited References: 48. - This research was funded by the Tyumen Oblast Government as part of the West-Siberian Interregional Science and Education Center’s project No. 89-DON (3)The studies ab initio simulation of electron band structure, analysis of optical properties, XRD analysis was partially supported by "Priority-2030" program for the Siberian Federal University, and the state assignment of Kirensky Institute of Physics
Аннотация: The NdF3–Nd2S3 system attracts attention of researchers due to the possibility of using LnSF compounds (Ln = rare earth element) as possible new p- and n-type materials. The samples of this system were synthesized from NdF3 and Nd2S3. The NdSF compound belongs to the PbFCl structural type, P4/nmm space group, unit cell parameters: a = 3.9331(20) Å, c = 6.9081(38) Å. The experimentally determined direct and indirect NdSF bandgaps are equal to 2.68 eV and 2.24 eV. The electronic band structure was calculated via DFT simulation. The NdSF compound melts congruently at T = 1385 ± 10°С, ΔНm = 40.5 ± 10 kJ/mol, ΔS = 24.4 ± 10 J/mol. The NdSF microhardness is 455 ± 10 HV. Five phase transformations in the NdF3–Nd2S3 system were recorded by DSC; their balance equations were derived. The liquidus of the system calculated from the Redlich–Kister equation is fully consistent with the DSC data.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Oreshonkov A. S., Aleksandrovsky A. S., Chimitova O.D., Pankin D.V., Popov Z.I., Sukhanova E.V., Molokeev M. S., Adichtchev S.V., Pugachev A.M., Nemtsev I. V.
Заглавие : Solid state synthesis, structural, DFT and spectroscopic analysis of EuAl3(BO3)4
Колич.характеристики :10 с
Место публикации : Mater. Chem. Phys. - 2024. - Vol. 320. - Ст.129400. - ISSN 02540584 (ISSN), DOI 10.1016/j.matchemphys.2024.129400. - ISSN 18793312 (eISSN)
Примечания : Cited References: 55. - The work was carried out within the state assignment No FWES-2024-0003 of Kirensky Institute of Physics. This work was partially supported by the state order of BINM SB RAS (0273-2021-0008). The samples for this research were synthesized using equipment of the CCU BINM SB RAS. The reflectance spectrum was obtained at the Center for Optical and Laser Materials Research of Research park of St. Petersburg State University. The SEM measurements were performed at Krasnoyarsk Regional Center of Research Equipment of Federal Research Center "Krasnoyarsk Science Center SB RAS"
Аннотация: Huntite-like borates are versatile and promising materials with wide range of applications in frequency conversion, UV light generation, lighting, displays, quantum information storage, and more, demonstrated by their various properties and uses in scientific research. In this work, EuAl3(BO3)4 powder was prepared through multi-stage solid-state reaction method using high-purity starting reagents: Eu2O3, Al2O3 and H3BO3, considering a 20 wt% excess of H3BO3 to compensate for B2O3 volatilization. Obtained samples undergo several treatments at varying temperatures and their phase purity is subsequently verified through powder X-ray diffraction analysis. The scanning electron microscopy reveals that resulting EuAl3(BO3)4 powder consists of granules exhibiting irregular morphologies with dimensions of 0.5–8 μm. The electronic band structure of EuAl3(BO3)4, calculated using the GGA PBE method, reveals f-states of Eu near 4 eV. These states do not produce emphasized peaks on simulated absorbance spectra. Using of DFT + U for the f-states of Eu pushed up f-bands above 6 eV and the charge transfer from p-O to d-Eu was obtained (Egdirect = 5.63 eV, Egindirect = 5.37 eV using Ueff = 4 eV). The variation of Ueff has a weak influence on the position of the bottom of the conduction band. The experimental bandgaps of EuAl3(BO3)4 crystalline powder, both direct and indirect, are found to be 3.96 and 3.67 eV, correspondingly. These values are lower than theoretical values what is associated with limitations of DFT calculations involving f electrons. The Raman spectrum of EuAl3(BO3)4 powder is discussed, detailing the contributions of different ions to specific spectral bands. Investigation of high-resolution luminescence spectra shows the possibility to estimate the content of defects by the testing the violation of the prohibition of ultranarrow 5D0 → 7F0 line that is forbidden in the ideal crystalline structure of trigonal EuAl3(BO3)4.
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Вид документа : Статья из журнала
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Автор(ы) : Lim, Chang S., Aleksandrovsky A. S., Molokeev M. S., Oreshonkov A. S., Atuchin V.
Заглавие : Structural and spectroscopic effects of Li+ substitution for Na+ in LixNa1–xCaLa0.5Er0.05Yb0.45(MoO4)3 upconversion scheelite-type phosphors
Место публикации : Crystals. - 2023. - Vol. 13, Is. 2. - Ст.362. - ISSN 20734352 (eISSN), DOI 10.3390/cryst13020362
Примечания : Cited References: 63. - This study was funded by the Research Program through the Campus Research Foundation funded by Hanseo University in 2022 (2022046)
Аннотация: New triple molybdates LixNa1−xCaLa0.5(MoO4)3:Er3+0.05/Yb3+0.45 (x = 0, 0.05, 0.1, 0.2, 0.3) were manufactured successfully using the microwave-assisted sol-gel-based technique (MAS). Their room-temperature crystal structures were determined in space group I41/a by Rietveld analysis. The compounds were found to have a scheelite-type structure. In Li-substituted samples, the sites of big cations were occupied by a mixture of (Li, Na, La, Er, Yb) ions, which provided a linear cell volume decrease with the Li content increase. The increased upconversion (UC) efficiency and Raman spectroscopic properties of the phosphors were discussed in detail. The mechanism of optimization of upconversion luminescence upon Li content variation was shown to be due to the control of excitation/energy transfer channel, while the control of luminescence channels played a minor role. The UC luminescence maximized at lithium content x = 0.05. The mechanism of UC optimization was shown to be due to the control of excitation/energy transfer channel, while the control of luminescence channels played a minor role. Over the whole spectral range, the Raman spectra of LixNa1−xCaLa0.5(MoO4)3 doped with Er3+ and Yb3+ ions were totally superimposed with the luminescence signal of Er3+ ions, and increasing the Li+ content resulted in the difference of Er3+ multiple intensity. The density functional theory calculations with the account for the structural disorder in the system of Li, Na, Ca, La, Er and Yb ions revealed the bandgap variation from 3.99 to 4.137 eV due to the changing of Li content. It was found that the direct electronic transition energy was close to the indirect one for all compounds. The determined chromaticity points (ICP) of the LiNaCaLa(MoO4)3:Er3+,Yb3+ phosphors were in good relation to the equal-energy point in the standard CIE (Commission Internationale de L’Eclairage) coordinates.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Grigoriev, Maxim V., Ruseikina, Anna V., Chernyshev, Vladimir A., Oreshonkov A. S., Garmonov, Alexander A., Molokeev M. S., Locke, Ralf J. C., Elyshev, Andrey V., Schleid, Thomas
Заглавие : Single crystals of EuScCuSe3: Synthesis, experimental and DFT investigations
Место публикации : Materials. - 2023. - Vol. 16, Is. 4. - Ст.1555. - ISSN 19961944 (eISSN), DOI 10.3390/ma16041555
Примечания : Cited References: 39. - This research was funded by the Tyumen Oblast Government as part of the West-Siberian Interregional Science and Education Center’s project No. 89-DON (3). The work was supported by The Ministry of Science and Higher Education of the Russian Federation, project, No. FEUZ-2023-0017
Аннотация: EuScCuSe3 was synthesized from the elements for the first time by the method of cesium-iodide flux. The crystal belongs to the orthorhombic system (Cmcm) with the unit cell parameters a = 3.9883(3) Å, b = 13.2776(9) Å, c = 10.1728(7) Å, V = 538.70(7) Å3. Density functional (DFT) methods were used to study the crystal structure stability of EuScCuSe3 in the experimentally obtained Cmcm and the previously proposed Pnma space groups. It was shown that analysis of elastic properties as Raman and infrared spectroscopy are powerless for this particular task. The instability of EuScCuSe3 in space group Pnma space group is shown on the basis of phonon dispersion curve simulation. The EuScCuSe3 can be assigned to indirect wide-band gap semiconductors. It exhibits the properties of a soft ferromagnet at temperatures below 2 K.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Abulkhaev M. U., Molokeev M. S., Oreshonkov A. S., Aleksandrovsky A. S., Kertman A. V., Kamaev D. N., Trofimova O. V., Elyshev A. V., Andreev O. V.
Заглавие : Properties of GdSF and phase diagram of the GdF3 - Gd2S3 system
Место публикации : J. Solid State Chem. - 2023. - Vol. 322. - Ст.123991. - ISSN 00224596 (ISSN), DOI 10.1016/j.jssc.2023.123991. - ISSN 1095726X (eISSN)
Примечания : Cited References: 44. - The authors of the article are grateful to P.P. Fedorov for valuable critical comments on the manuscriptThis research was funded by the Tyumen Oblast Government, as a part of the West-Siberian Interregional Science and Education Center’s project No. 89-DON (3)
Аннотация: The objectives of this study were to refine the phase diagram of the GdF3-Gd2S3 system and to calculate their liquidus, and to synthesize GdSF and to study their properties. The GdSF compound (ST PbFCl, P4/nmm, a (Å) 3.83006(17), c (Å) 6.8529(3), has an optical band gap for a direct interband transition of 2.56 eV and is characterized by a pronounced increase in the Kubelka-Munk function in the region of this transition. Direct optical bandgap of GdSF is measured to be equal to 2.77 eV. Two indirect bandgaps are detected to be 1.54 and 2.4 eV. Meta-GGA simulations of band structure predicting 1.481 eV direct bandgap of GdSF are in good agreement with these features of the experimental absorption spectrum. To explain this complicated case, we argue that formally direct optical transitions to highly dispersive subbands contribute not to direct but to indirect bandgaps measured by Tauc analysis. The GdSF compound melts incongruently with the formation of a melt and γ-Gd2S3 compound at t = 1280 ± 2°С, ΔН = 40.6 ± 2.8 kJ/mol, ΔS = 26.1 ± 1.8 J/mol∗K. The eutectic has a composition of 13 mol.% Gd2S3 (0.74 GdF3 + 0.26 GdSF), the melting characteristics of the eutectic are 1182 ± 2°С, ΔН = 36.2 ± 2.5 kJ/mol, ΔS = 24.9 ± 1.7 J/mol∗K. In the system GdF3 - Gd2S3 the balance equations for five phase transformations recorded by the DSC method were compiled. Convergence was achieved in the liquidus of the system constructed according to DSC data and calculated with the use of the Redlich-Kister equation.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sukhanova E.V., Sagatov N., Oreshonkov A. S., Gavryushkin P.N., Popov Z.I.
Заглавие : Novel Janus 2D structures of XMoY (X, Y = O, S, Se, Te) composition for solar hydrogen production
Место публикации : Int. J. Hydrog. Energy. - 2023. - Vol. 48, Is. 38. - P.14226-14237. - ISSN 03603199 (ISSN), DOI 10.1016/j.ijhydene.2022.12.286. - ISSN 18793487 (eISSN)
Примечания : Cited References: 97. - The authors acknowledge financial support from Russian Science Foundation (№ 21-73-20183). The authors are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences and to the Information Technology Centre of Novosibirsk State University for providing access to the cluster computational resources
Аннотация: The successful fabrication of H-phase Janus transition metal dichalcogenides (TMDs) has received considerable interest due to its great potential in photocatalytic applications. Here, new A′-XMoY (X/Y = O, S, Se, Te) Janus-type structures belonging to the family of TMDs were theoretically investigated for the first time in terms of photocatalytic water splitting via DFT calculations. For all compounds, the Raman spectra were calculated. The SMoO, SeMoO, SMoSe, SMoTe and SeMoTe compounds are dynamically stable and are semiconductors. Among all considered structures SMoTe is the most promising candidate for solar hydrogen production because valence and conduction bands perfectly engulf the redox potentials of water at both neutral and acidic media, opposite to SMoSe, SMoO, SeMoO suitable only in the acidic media, and SeMoTe – in the neutral media. Moreover, A′-SMoTe demonstrates the outstanding values of the solar-to-hydrogen (STH) conversion efficiencies of 54.0 and 67.1 for neutral and acidic media.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sukhanova, Ekaterina V., Sagatov, Nursultan E., Oreshonkov A. S., Gavryushkin, Pavel N., Popov, Zakhar I.
Заглавие : Halogen-doped Chevrel phase Janus monolayers for photocatalytic water splitting
Место публикации : Nanomaterials. - 2023. - Vol. 13, Is. 2. - Ст.368. - ISSN 20794991 (eISSN), DOI 10.3390/nano13020368
Примечания : Cited References: 85. - The authors acknowledge financial support from the Russian Science Foundation (no. 21-73-20183)
Аннотация: Chevrel non-van der Waals crystals are promising candidates for the fabrication of novel 2D materials due to their versatile crystal structure formed by covalently bonded (Mo6X8) clusters (X–chalcogen atom). Here, we present a comprehensive theoretical study of the stability and properties of Mo-based Janus 2D structures with Chevrel structures consisting of chalcogen and halogen atoms via density functional theory calculations. Based on the analysis performed, we determined that the S2Mo3I2 monolayer is the most promising structure for overall photocatalytic water-splitting application due to its appropriate band alignment and its ability to absorb visible light. The modulated Raman spectra for the representative structures can serve as a blueprint for future experimental verification of the proposed structures.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Grossman V., Atuchin V. V., Bazarov B. G., Aleksandrovsky A. S., Eremin E. V., Krylov A. S., Kuratieva N., Bazarova J. G., Maximov N., Molokeev M. S., Oreshonkov A. S., Pervukhina N., Shestakov N. P.
Заглавие : Structural, spectroscopic, electric and magnetic properties of new trigonal K5FeHf(MoO4)6 orthomolybdate
Место публикации : Molecules. - 2023. - Vol. 28, Is. 4. - Ст.1629. - ISSN 14203049 (eISSN), DOI 10.3390/molecules28041629
Примечания : Cited References: 82. - This work was supported by the state order of BINM SB RAS (0273-2021-0008), IIC (121031700318-8), ISP (FWGW-2022-0006) and the Russian Science Foundation (21-19-00046). The research was granted by the Government of the Russian Federation (075-15-2022-1132)
Аннотация: A new multicationic structurally disordered K5FeHf(MoO4)6 crystal belonging to the molybdate family is synthesized by the two-stage solid state reaction method. The characterization of the electronic and vibrational properties of the K5FeHf(MoO4)6 was performed using density functional theory calculations, group theory, Raman and infrared spectroscopy. The vibrational spectra are dominated by vibrations of the MoO4 tetrahedra, while the lattice modes are observed in a low-wavenumber part of the spectra. The experimental gap in the phonon spectra between 450 and 700 cm−1 is in a good agreement with the simulated phonon density of the states. K5FeHf(MoO4)6 is a paramagnetic down to 4.2 K. The negative Curie–Weiss temperature of −6.7 K indicates dominant antiferromagnetic interactions in the compound. The direct and indirect optical bandgaps of K5FeHf(MoO4)6 are 2.97 and 3.21 eV, respectively. The K5FeHf(MoO4)6 bandgap narrowing, with respect to the variety of known molybdates and the ab initio calculations, is explained by the presence of Mott-Hubbard optical excitation in the system of Fe3+ ions.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Орешонков, Александр Сергеевич, Суханова Е. В., Попов, Захар Иванович
Заглавие : DFT моделирование спектров КРС монослойных дихалькогенидов молибдена со структурой типа «Янус»
Коллективы : "Комбинационное рассеяние - 95 лет исследований", Российская конференция и школа молодых ученых по актуальным проблемам спектроскопии комбинационного рассеяния света, Школа молодых ученых по актуальным проблемам спектроскопии комбинационного рассеяния света (с участием иностранных ученых), Институт физики полупроводников им. А.В. Ржанова Сибирского отделения РАН
Место публикации : Комбинационное рассеяние - 95 лет исследований: тезисы докл./ сопредс. конф. В. Ф. Шабанов, зам. предс. конф., чл. орг. ком. А. Н. Втюрин, чл. орг. ком. А. С. Крылов, чл. орг. ком. С. Н. Крылова. - Новосибирск, 2023. - С. 58. - DOI 10.34077/SCATTERING95-58
Примечания : Библиогр.: 3. - РНФ №21-73-20183
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Вид документа : Статья из сборника (том многотомника)
Шифр издания :
Автор(ы) : Драница М. В., Орешонков, Александр Сергеевич
Заглавие : Численная оценка теплотехнических арактеристик наружных ограждающих конструкций сельского дома
Коллективы : Сибирский федеральный университет, Институт теплофизики им. С.С. Кутателадзе СО РАН, Всероссийская научная конференция с международным участием "Енисейская теплофизика", "Енисейская теплофизика", Всероссийская научная конференция
Место публикации : Енисейская теплофизика: тез. докл. I Всерос. науч. конф. с междунар. участием/ прогр. ком. В. Ф. Шабанов [и др.]. - Красноярск, 2023. - Секция 2: Строительная теплофизика. - С. 105-107. - ISBN 978-5-7638-4846-5
Примечания : Библиогр.: 4
Аннотация: В данной работе выполнено сравнение классических и альтернативных вариантов наружных ограждающих конструкций, применяемых для строительства жилых помещений в сельской местности. Среди анализируемых параметров рассмотрены: толщина конструкции; теплопроводность используемых материалов и тепловое сопротивление варианта стеновой конструкции; соответствие теплового сопротивления наружной ограждающей конструкции нормативам в рассматриваемом регионе (Красноярский край); стоимость.
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